GENERAL INFO

Title: 000168083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1109.04708494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0706 2.6441 1.6004 3.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4836 -153.6066 -143.3410 -6.0533 -0.7761 -4.3518

JOB |

Energies

Energy Value Units
SCF Done: -1109.04702531 Eh
Zero-point correction 0.377972 Eh
Thermal correction to Energy 0.401962 Eh
Thermal correction to Enthalpy 0.402906 Eh
Thermal correction to Gibbs Free Energy 0.322021 Eh
Sum of electronic and zero-point Energies -1108.669054 Eh
Sum of electronic and thermal Energies -1108.645063 Eh
Sum of electronic and thermal Enthalpies -1108.644119 Eh
Sum of electronic and thermal Free Energies -1108.725005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2130 2.6372 -1.5080 3.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3840 -155.0315 -142.7702 4.5936 -0.9471 3.3969

Report data Creative Commons License
This HTML file Creative Commons License